tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate

C14H19FN2O3 — CID 135296862

IUPACtert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nc(C=O)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-5-11(17-13(19)20-14(2,3)4)12-10(15)7-6-9(8-18)16-12/h6-8,11H,5H2,1-4H3,(H,17,19)
InChIKeyUQPZVPQVXGTXNK-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate

tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate (PubChem CID 135296862) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
PubChem CID135296862
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nc(C=O)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-5-11(17-13(19)20-14(2,3)4)12-10(15)7-6-9(8-18)16-12/h6-8,11H,5H2,1-4H3,(H,17,19)
InChIKeyUQPZVPQVXGTXNK-UHFFFAOYSA-N
XLogP3.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate (CID 135296862) is tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1nc(C=O)ccc1F.
What is the InChIKey of tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The InChIKey is UQPZVPQVXGTXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-5-11(17-13(19)20-14(2,3)4)12-10(15)7-6-9(8-18)16-12/h6-8,11H,5H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate has a molecular weight of 282.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate is sourced from PubChem (CID 135296862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).